7-(2-fluoroanilino)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one

C21H17F2N3O2 — CID 134805201

IUPAC7-(2-fluoroanilino)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESO=C1COc2ccc(Nc3ccccc3F)nc2CN1Cc1ccccc1F
InChIInChI=1S/C21H17F2N3O2/c22-15-6-2-1-5-14(15)11-26-12-18-19(28-13-21(26)27)9-10-20(25-18)24-17-8-4-3-7-16(17)23/h1-10H,11-13H2,(H,24,25)
InChIKeyJIGBHFGGLGHAQC-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.02
Rot. Bonds4

About 7-(2-fluoroanilino)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one

7-(2-fluoroanilino)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (PubChem CID 134805201) has the molecular formula C21H17F2N3O2 and a molecular weight of 381.38 g/mol. Its IUPAC name is 7-(2-fluoroanilino)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name7-(2-fluoroanilino)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
PubChem CID134805201
Molecular FormulaC21H17F2N3O2
Molecular Weight381.38 g/mol
Exact Mass381.13
IUPAC Name7-(2-fluoroanilino)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESO=C1COc2ccc(Nc3ccccc3F)nc2CN1Cc1ccccc1F
InChIInChI=1S/C21H17F2N3O2/c22-15-6-2-1-5-14(15)11-26-12-18-19(28-13-21(26)27)9-10-20(25-18)24-17-8-4-3-7-16(17)23/h1-10H,11-13H2,(H,24,25)
InChIKeyJIGBHFGGLGHAQC-UHFFFAOYSA-N
XLogP4.02
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoroanilino)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The IUPAC name of 7-(2-fluoroanilino)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (CID 134805201) is 7-(2-fluoroanilino)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.
What is the SMILES notation for 7-(2-fluoroanilino)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The canonical SMILES for 7-(2-fluoroanilino)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is O=C1COc2ccc(Nc3ccccc3F)nc2CN1Cc1ccccc1F.
What is the InChIKey of 7-(2-fluoroanilino)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The InChIKey is JIGBHFGGLGHAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2/c22-15-6-2-1-5-14(15)11-26-12-18-19(28-13-21(26)27)9-10-20(25-18)24-17-8-4-3-7-16(17)23/h1-10H,11-13H2,(H,24,25).
What are the key properties of 7-(2-fluoroanilino)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
7-(2-fluoroanilino)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one has a molecular weight of 381.38 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoroanilino)-4-[(2-fluorophenyl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is sourced from PubChem (CID 134805201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).